| Title: | Exciton: a code for excitations in materials
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| Authors: | Charles H. Patterson, 2010 |
| Abstract: | Exciton is a gaussian orbital code for computing electronic structures of crystalline solids. In its current form it is capable of performing Hartree–Fock calculations on metals and insulators, including spin-polarised systems. Further development of the code will include methods for calculating excitations in materials by many-body techniques. The algorithms used for self-consistent field calculations and analyses of the calculations such as densities of states and optical excitations are described. Symmetry in real and reciprocal space is used extensively; the symmetry algorithms applied to generation of matrix elements are described. Example calculations on silicon and nickel oxide are used to demonstrate the current capabilities of the code. |
| ICHEC Project: | Spin and charge polarons and their impact on magnetism and charge transport in oxides |
| Publication: | Molecular Physics (2010), 108, pp. 3181-3188 |
| URL: | http://dx.doi.org/10.1080/00268976.2010.505587 |
| Keywords: | Hartree–Fock; excited states; GW approximation |
| Status: | Published |
